A comparative study on the interfacial characteristics and tensile behaviors of natural rubber composites reinforced by carbon and boron nitride nanotubes

Abstract

The reinforcing effect of carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) on the interfacial characteristics and tensile behaviors of natural rubber (NR) composites were comparatively investigated using molecular dynamics simulations. A pull‐out simulation was performed to study the interfacial characteristics between CNTs, BNNTs and NR matrices. The results showed that increases of about 56.63% and 90.14% in the interfacial frictional force and interfacial shear strength were obtained for the composites by the incorporation of BNNTs than those by the incorporation of CNTs. A uniaxial tensile process was fulfilled by using the constant true strain rate method to study the mechanical properties of the NR composites reinforced by CNTs and BNNTs. The results indicated that significant increases of 22.34% and 26.59% in the Young's modulus, 4.34% and 19.28% in the yield stress, and 11.07% and 8.01% in the tensile strength were respectively achieved by the incorporation of CNTs and BNNTs as reinforcements. To deeply reveal the deformation mechanisms of the NR composites, the mean square displacement and root‐mean‐square radius of gyration of the NR chains, the fractional free volume in the NR composites, and the interfacial interaction energy were calculated and discussed accordingly.

Enhanced mechanical and tribological properties of polymer nanocomposites by improving interfacial properties by hexagonal boron nitride nanosheets: Molecular dynamics simulations

“…From Figure 8a,b, the orders in which the four energy components contribute to the total energy in both Gr and h‐BN reinforced PTFE composites are as follows: non‐bonded energy >> angle energy > bond energy > dihedral energy. This observation is similar to the previous simulation studies 13,40 . It is shown that during confined shear, the movement and slippage of the PTFE molecular chains are more predominant and followed by the extension and elongation of the PTFE molecular chains, which correspond to the non‐bonded and bonded energies of the PTFE molecular chains, respectively.…”

“…This observation is similar to the previous simulation studies. 13,40 It is shown that during confined shear, the movement and slippage of the PTFE molecular chains are more predominant and followed by the extension and elongation of the PTFE molecular chains, which correspond to the non-bonded and bonded energies of the PTFE molecular chains, respectively. Furthermore, From Figure 8a,b, the average absolute values of the bond, angle, dihedral, and non-bonded energies of the PTFE chains in the h-BN/ PTFE composite were calculated to be 3658.4, 14361.7, 2236.9, and 131462.5 kcal/mol, respectively.…”

“…In recent years, molecular dynamics (MD) simulations, which are capable of providing detailed microscopic information of interfacial interactions at the atomistic level, have been widely employed to explore the mechanical and tribological performances of polymer nanocomposites and capture the mechanism of load transfer between nano-reinforcements and polymer matrices from atomistic insights. [10][11][12] For example, Cui et al 13 investigated the interfacial and tensile behaviors of natural rubber (NR) nanocomposites by incorporating carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) as reinforcements, using MD simulations. The results indicated that the interfacial frictional force and interfacial shear strength between BNNTs and NR are significantly increased by 56.63% and 90.14%, respectively, compared to those between CNTs and NR.…”

Molecular dynamics study on enhancement of mechanical and tribological properties of polytetrafluoroethylene composites by incorporating hexagonal boron nitride nanosheets

“…In recent years, molecular dynamics (MD) simulations, which can provide the detailed microscopic information on molecular interactions at an atomic level, have been widely used in investigating the polymer nanocomposites and providing reasonable interpretations from a microscopic perspective. [12][13][14] Barry et al [15][16][17] employed MD simulations to investigate the effects of the relative orientation of PTFE chains and the temperature on the COF of PTFE matrix. The results demonstrated that the COF for the perpendicular sliding configuration is higher than that for the parallel sliding configuration, and the COF for the parallel sliding configuration decreases as temperature increases.…”

“…In recent years, molecular dynamics (MD) simulations, which can provide the detailed microscopic information on molecular interactions at an atomic level, have been widely used in investigating the polymer nanocomposites and providing reasonable interpretations from a microscopic perspective 12–14 . Barry et al 15–17 employed MD simulations to investigate the effects of the relative orientation of PTFE chains and the temperature on the COF of PTFE matrix.…”